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MMsINC code: MMs02294269

Type: Tautomer
Formula: C₁₁H₁₄N₂O₂

SMILES:

O=C(\C=C(\O)/NCc1nc(ccc1)C)C

InChI:

InChI=1/C11H14N2O2/c1-8-4-3-5-10(13-8)7-12-11(15)6-9(2)14/h3-6,12,15H,7H2,1-2H3/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.129 kcal/mol

Physical Properties
Molecular Weight: 206.245 g/mol	logS: -0.90812	SlogP: 1.73442	Reactive groups: 1

Topological Properties
Globularity: 0.142455	Sterimol/B1: 2.22377	Sterimol/B2: 3.15079	Sterimol/B3: 5.37138
Sterimol/B4: 5.82023	Sterimol/L: 12.5782

Surface and Volume Properties
Accessible surface: 448.951	Positive charged surface: 291.881	Negative charged surface: 157.071	Volume: 205.625
Hydrophobic surface: 357.503	Hydrophilic surface: 91.448

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02294268
NCID-ZINC01655671